(5Z)-5-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(3-methoxypropyl)-2-sulfanylidene-1,3-thiazolidin-4-one;hydrochloride

C28H30ClN5O5S2 — CID 45125210

About (5Z)-5-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(3-methoxypropyl)-2-sulfanylidene-1,3-thiazolidin-4-one;hydrochloride

(5Z)-5-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(3-methoxypropyl)-2-sulfanylidene-1,3-thiazolidin-4-one;hydrochloride (PubChem CID 45125210) has the molecular formula C28H30ClN5O5S2 and a molecular weight of 616.17 g/mol. Its IUPAC name is (5Z)-5-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(3-methoxypropyl)-2-sulfanylidene-1,3-thiazolidin-4-one;hydrochloride.

Molecular Properties

• Compound Name: (5Z)-5-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(3-methoxypropyl)-2-sulfanylidene-1,3-thiazolidin-4-one;hydrochloride
• PubChem CID: 45125210
• Molecular Formula: C28H30ClN5O5S2
• Molecular Weight: 616.17 g/mol
• Exact Mass: 615.14
• IUPAC Name: (5Z)-5-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(3-methoxypropyl)-2-sulfanylidene-1,3-thiazolidin-4-one;hydrochloride
• SMILES: COCCCN1C(=O)/C(=C/c2c(N3CCN(Cc4ccc5c(c4)OCO5)CC3)nc3ccccn3c2=O)SC1=S.Cl
• InChI: InChI=1S/C28H29N5O5S2.ClH/c1-36-14-4-9-33-27(35)23(40-28(33)39)16-20-25(29-24-5-2-3-8-32(24)26(20)34)31-12-10-30(11-13-31)17-19-6-7-21-22(15-19)38-18-37-21;/h2-3,5-8,15-16H,4,9-14,17-18H2,1H3;1H/b23-16-
• InChIKey: XWRVNBSVVCRIQZ-YGCQTIHHSA-N
• XLogP: 3.40
• TPSA: 88.85 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.17
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(3-methoxypropyl)-2-sulfanylidene-1,3-thiazolidin-4-one;hydrochloride?

The IUPAC name of (5Z)-5-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(3-methoxypropyl)-2-sulfanylidene-1,3-thiazolidin-4-one;hydrochloride (CID 45125210) is (5Z)-5-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(3-methoxypropyl)-2-sulfanylidene-1,3-thiazolidin-4-one;hydrochloride.

What is the SMILES notation for (5Z)-5-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(3-methoxypropyl)-2-sulfanylidene-1,3-thiazolidin-4-one;hydrochloride?

The canonical SMILES for (5Z)-5-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(3-methoxypropyl)-2-sulfanylidene-1,3-thiazolidin-4-one;hydrochloride is COCCCN1C(=O)/C(=C/c2c(N3CCN(Cc4ccc5c(c4)OCO5)CC3)nc3ccccn3c2=O)SC1=S.Cl.

What is the InChIKey of (5Z)-5-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(3-methoxypropyl)-2-sulfanylidene-1,3-thiazolidin-4-one;hydrochloride?

The InChIKey is XWRVNBSVVCRIQZ-YGCQTIHHSA-N. The full InChI is InChI=1S/C28H29N5O5S2.ClH/c1-36-14-4-9-33-27(35)23(40-28(33)39)16-20-25(29-24-5-2-3-8-32(24)26(20)34)31-12-10-30(11-13-31)17-19-6-7-21-22(15-19)38-18-37-21;/h2-3,5-8,15-16H,4,9-14,17-18H2,1H3;1H/b23-16-;.

What are the key properties of (5Z)-5-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(3-methoxypropyl)-2-sulfanylidene-1,3-thiazolidin-4-one;hydrochloride?

(5Z)-5-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(3-methoxypropyl)-2-sulfanylidene-1,3-thiazolidin-4-one;hydrochloride has a molecular weight of 616.17 g/mol, XLogP of 3.40, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(3-methoxypropyl)-2-sulfanylidene-1,3-thiazolidin-4-one;hydrochloride is sourced from PubChem (CID 45125210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).